ACCESSION: MSBNK-RIKEN_NPDepo-NGA00130
RECORD_TITLE: Sipeimine, 3-Ac; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Origin: Plant
COMMENT: SubCategory_DNP: Steroidal alkaloids, Cevanine alkaloids

CH$NAME: Sipeimine, 3-Ac
CH$COMPOUND_CLASS: Alkaloids
CH$FORMULA: C₂₉H₄₅NO₄
CH$EXACT_MASS: 471.6863
CH$SMILES: CC(=O)OC1CC[C@@]2(C)[C@H](C1)C(=O)C[C@H]1[C@@H]3CCC4C(CN5C[C@@H](C)CC[C@H]5[C@@]4(C)O)[C@@H]3C[C@@H]12
CH$IUPAC: InChI=1S/C29H45NO4/c1-16-5-8-27-29(4,33)23-7-6-19-20(22(23)15-30(27)14-16)12-24-21(19)13-26(32)25-11-18(34-17(2)31)9-10-28(24,25)3/h16,18-25,27,33H,5-15H2,1-4H3/t16-,18?,19+,20+,21-,22?,23?,24-,25+,27-,28+,29-/m0/s1
CH$LINK: INCHIKEY LCJGVSFMDQXVDC-NQBZMWJKSA-N
CH$LINK: PUBCHEM CID:16394608

AC$INSTRUMENT: Agilent 6410 Triple Quadrupole LC/MS system
AC$INSTRUMENT_TYPE: LC-ESI-QQQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-00di-0000900000-3b95ef32bf8c47dd7cab
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  453.8 2.07 2
  453.9 3.56 3
  454.0 5.76 5
  454.1 8.25 8
  454.2 10.49 10
  454.3 11.98 11
  454.4 12.2 12
  454.5 10.74 10
  454.6 7.73 7
  454.7 4.09 4
  454.8 1.14 1
  471.4 1.18 1
  471.5 3.08 3
  471.6 6.18 6
  471.7 10.68 10
  471.8 18.04 18
  471.9 30.89 30
  472.0 50.08 50
  472.1 71.98 71
  472.2 90.11 90
  472.3 99.88 99
  472.4 100.0 99
  472.5 89.73 89
  472.6 68.49 68
  472.7 40.19 40
  472.8 14.4 14
  472.9 0.31 0
//